Abstract
Calculations are reported for the excited 14Π and C2Δ electronic states of BAr and the (nominally 2s2p2) 4P and 2D states of atomic boron. It was found necessary to extend an augmented valence triple-zeta orbital basis set to correctly describe the C2Δ state. This enhancement is necessitated by the near degeneracy of the valence 2s2p2 2D and Rydberg 2s23d 2D electron configurations in atomic boron, both of which are required to describe BAr C2Δ. Unexpectedly strong bonding in the C2Δ state is found. This bonding is shown to have its root in a type of coordinate covalency, dative bonding, that is sensitive to electron correlation effects and is reflected in a large external heavy atom effect in the spin−orbit coupling of the 14Π and C2Δ states.
Published Version
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